Rapid geometry optimization for semi-empirical molecular orbital methods |
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| Affiliation: | 1. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081, China;2. Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulsan 44919, Republic of Korea;1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa 09340, Ciudad de México, Mexico;2. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior S. N., Ciudad Universitaria, Coyoacán 04510, Ciudad de México, Mexico |
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| Abstract: | For semi-empirical molecular orbital methods, the gradient of the potential energy can be calculated with negligible additional computational expense. This allows powerful minimization methods to be used to calculate the geometries of large molecules. The particular minimization method used is shown to conserve molecular symmetry and its efficiency is compared to that of a method which does not use the gradient. |
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